Journal
CATALYSIS SCIENCE & TECHNOLOGY
Volume 8, Issue 8, Pages 2131-2136Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/c8cy00083b
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Funding
- Swedish Energy Agency
- AB Volvo
- ECAPS AB
- Haldor Topsoe A/S
- Scania CV AB
- Volvo Car Corporation AB
- Wartsila Finland Oy
- Swedish Research Council [2016-05234]
- Chalmers Area of Advance Transport
- Swedish Research Council [2016-05234] Funding Source: Swedish Research Council
- Vinnova [2016-05234] Funding Source: Vinnova
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Cu(NH3)(2+)-pairs in chabazite (CHA) have been suggested to activate oxygen during low-temperature selective catalytic reduction of nitrogen oxides with ammonia (NH3-SCR). As charge neutrality requires that each Cu-complex is associated with a framework Al, the Al-distribution may affect Cu(NH3)(2+)-pair formation and subsequent oxygen activation. Here, density functional theory calculations in combination with ab initio molecular dynamics simulations are used to explore Cu(NH3)(2+)-pair formation and oxygen activation in Cu-CHA. The Al-distribution is found to markedly affect the probability for Cu(NH3)(2+)-pair formation. Moreover, the molecular dynamics simulations reveal a low-energy reaction path for O-2 activation and dissociation. The facile O-2 dissociation suggests that Cu-pair formation rather than O-2 activation governs the low-temperature NH3-SCR activity. The results indicate that precise synthesis of Cu-exchanged chabazite with respect to Al-distribution may enhance the catalytic activity.
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